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ramanathanlab / mdlearn

Machine learning for molecular dynamics
MIT License
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Torch is not an optional dependency #54

Closed braceal closed 2 years ago

braceal commented 2 years ago

Describe the bug Import fails if torch is not installed

---------------------------------------------------------------------------
ModuleNotFoundError                       Traceback (most recent call last)
Input In [9], in <cell line: 1>()
----> 1 from mdlearn.utils import plot_scatter

File env/lib/python3.9/site-packages/mdlearn/utils.py:4, in <module>
      2 import json
      3 import yaml
----> 4 import torch
      5 import wandb
      6 import argparse

ModuleNotFoundError: No module named 'torch'

To Reproduce Steps to reproduce the behavior:

  1. pip install mdlearn
  2. Run from mdlearn.utils import plot_scatter